1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate

C20H23N7O11P2S-2 — CID 101213203

About 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate

1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 101213203) has the molecular formula C20H23N7O11P2S-2 and a molecular weight of 631.46 g/mol. Its IUPAC name is 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate
• PubChem CID: 101213203
• Molecular Formula: C20H23N7O11P2S-2
• Molecular Weight: 631.46 g/mol
• Exact Mass: 631.07
• IUPAC Name: 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate
• SMILES: Cc1cn([C@H]2C[C@@H]3OP(=O)(O)SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)([O-])OC[C@H]3O2)c(=O)nc1[O-]
• InChI: InChI=1S/C20H25N7O11P2S/c1-9-4-26(20(29)25-19(9)28)14-2-10-12(35-14)5-34-39(30,31)37-11-3-15(36-13(11)6-41-40(32,33)38-10)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15H,2-3,5-6H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)(H,25,28,29)/p-2/t10-,11-,12+,13+,14+,15+/m0/s1
• InChIKey: SBTDJLNAWRAFAN-BBZRCZKMSA-L
• XLogP: -0.27
• TPSA: 251.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.46
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate?

The IUPAC name of 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 101213203) is 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate.

What is the SMILES notation for 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate?

The canonical SMILES for 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate is Cc1cn([C@H]2C[C@@H]3OP(=O)(O)SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)([O-])OC[C@H]3O2)c(=O)nc1[O-].

What is the InChIKey of 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate?

The InChIKey is SBTDJLNAWRAFAN-BBZRCZKMSA-L. The full InChI is InChI=1S/C20H25N7O11P2S/c1-9-4-26(20(29)25-19(9)28)14-2-10-12(35-14)5-34-39(30,31)37-11-3-15(36-13(11)6-41-40(32,33)38-10)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15H,2-3,5-6H2,1H3,(H,30,31)(H,32,33)(H2,21,22,23)(H,25,28,29)/p-2/t10-,11-,12+,13+,14+,15+/m0/s1.

What are the key properties of 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate?

1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 631.46 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,10S,15S,17R)-17-(6-aminopurin-9-yl)-12-hydroxy-3-oxido-3,12-dioxo-2,4,7,11,16-pentaoxa-13-thia-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 101213203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).